2-fluoro-1-[2-(4-isothiocyanatophenyl)ethynyl]-4-[2-(4-pentoxyphenyl)ethynyl]benzene

C28H22FNOS — CID 101363359

IUPAC2-fluoro-1-[2-(4-isothiocyanatophenyl)ethynyl]-4-[2-(4-pentoxyphenyl)ethynyl]benzene
SMILESCCCCCOc1ccc(C#Cc2ccc(C#Cc3ccc(N=C=S)cc3)c(F)c2)cc1
InChIInChI=1S/C28H22FNOS/c1-2-3-4-19-31-27-17-11-22(12-18-27)5-6-24-8-14-25(28(29)20-24)13-7-23-9-15-26(16-10-23)30-21-32/h8-12,14-18,20H,2-4,19H2,1H3
InChIKeyABJDJLWMWYMPBF-UHFFFAOYSA-N
MW439.56 g/mol
LogP6.93
Rot. Bonds6

About 2-fluoro-1-[2-(4-isothiocyanatophenyl)ethynyl]-4-[2-(4-pentoxyphenyl)ethynyl]benzene

2-fluoro-1-[2-(4-isothiocyanatophenyl)ethynyl]-4-[2-(4-pentoxyphenyl)ethynyl]benzene (PubChem CID 101363359) has the molecular formula C28H22FNOS and a molecular weight of 439.56 g/mol. Its IUPAC name is 2-fluoro-1-[2-(4-isothiocyanatophenyl)ethynyl]-4-[2-(4-pentoxyphenyl)ethynyl]benzene.

Molecular Properties

Compound Name2-fluoro-1-[2-(4-isothiocyanatophenyl)ethynyl]-4-[2-(4-pentoxyphenyl)ethynyl]benzene
PubChem CID101363359
Molecular FormulaC28H22FNOS
Molecular Weight439.56 g/mol
Exact Mass439.14
IUPAC Name2-fluoro-1-[2-(4-isothiocyanatophenyl)ethynyl]-4-[2-(4-pentoxyphenyl)ethynyl]benzene
SMILESCCCCCOc1ccc(C#Cc2ccc(C#Cc3ccc(N=C=S)cc3)c(F)c2)cc1
InChIInChI=1S/C28H22FNOS/c1-2-3-4-19-31-27-17-11-22(12-18-27)5-6-24-8-14-25(28(29)20-24)13-7-23-9-15-26(16-10-23)30-21-32/h8-12,14-18,20H,2-4,19H2,1H3
InChIKeyABJDJLWMWYMPBF-UHFFFAOYSA-N
XLogP6.93
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-4-[2-(4-pentoxyphenyl)ethynyl]benzonitrile
CID 139767001
4-chloro-2-fluoro-1-[2-(4-octoxyphenyl)ethynyl]benzene
CID 139730137
2,3-difluoro-6-[2-[4-[2-(2-fluoro-4-pentoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139858822
1-butoxy-4-isothiocyanatobenzene
CID 3496013
1,2-difluoro-4-[2-(4-hexoxyphenyl)ethynyl]benzene
CID 67858071
1,4-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]-2-fluorobenzene
CID 59638869
1,3-difluoro-2-isothiocyanato-5-[2-(4-propoxyphenyl)ethynyl]benzene
CID 101359608
4-(4-ethylphenyl)-2-fluoro-1-[2-(4-isothiocyanatophenyl)ethynyl]benzene
CID 129308601
2-fluoro-4-[2-(4-heptoxyphenyl)ethynyl]phenol
CID 58721263
1-butoxy-2-chloro-4-[2-(4-isothiocyanatophenyl)ethynyl]benzene
CID 86066366
(4-butoxyphenyl)-[4-[2-(2,3-difluoro-4-heptoxyphenyl)ethynyl]phenyl]diazene
CID 101091271
2-fluoro-4-[2-[3-fluoro-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]-1-pentylbenzene
CID 22112294

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[2-(4-isothiocyanatophenyl)ethynyl]-4-[2-(4-pentoxyphenyl)ethynyl]benzene?
The IUPAC name of 2-fluoro-1-[2-(4-isothiocyanatophenyl)ethynyl]-4-[2-(4-pentoxyphenyl)ethynyl]benzene (CID 101363359) is 2-fluoro-1-[2-(4-isothiocyanatophenyl)ethynyl]-4-[2-(4-pentoxyphenyl)ethynyl]benzene.
What is the SMILES notation for 2-fluoro-1-[2-(4-isothiocyanatophenyl)ethynyl]-4-[2-(4-pentoxyphenyl)ethynyl]benzene?
The canonical SMILES for 2-fluoro-1-[2-(4-isothiocyanatophenyl)ethynyl]-4-[2-(4-pentoxyphenyl)ethynyl]benzene is CCCCCOc1ccc(C#Cc2ccc(C#Cc3ccc(N=C=S)cc3)c(F)c2)cc1.
What is the InChIKey of 2-fluoro-1-[2-(4-isothiocyanatophenyl)ethynyl]-4-[2-(4-pentoxyphenyl)ethynyl]benzene?
The InChIKey is ABJDJLWMWYMPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FNOS/c1-2-3-4-19-31-27-17-11-22(12-18-27)5-6-24-8-14-25(28(29)20-24)13-7-23-9-15-26(16-10-23)30-21-32/h8-12,14-18,20H,2-4,19H2,1H3.
What are the key properties of 2-fluoro-1-[2-(4-isothiocyanatophenyl)ethynyl]-4-[2-(4-pentoxyphenyl)ethynyl]benzene?
2-fluoro-1-[2-(4-isothiocyanatophenyl)ethynyl]-4-[2-(4-pentoxyphenyl)ethynyl]benzene has a molecular weight of 439.56 g/mol, XLogP of 6.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[2-(4-isothiocyanatophenyl)ethynyl]-4-[2-(4-pentoxyphenyl)ethynyl]benzene is sourced from PubChem (CID 101363359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).